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ASINEX-ZINC04873961

 MMsINC code: MMs00391463
Type: Ionized
Formula: C23H29N6O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)CC=C)c1ccccc1
InChI:   InChI=1/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-7-5-4-6-8-20)23-24-25-26-29(23)18-19-9-11-21(30-2)12-10-19/h3-12,22H,1,13-18H2,2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.526 g/mol  logS: -3.03749  SlogP: 1.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235975  Sterimol/B1: 2.63638  Sterimol/B2: 2.80791  Sterimol/B3: 7.13698
  Sterimol/B4: 8.66087  Sterimol/L: 15.5302 
 
 Surface and Volume Properties
  Accessible surface: 678.945  Positive charged surface: 451.037  Negative charged surface: 194.916  Volume: 414.875
  Hydrophobic surface: 564.195  Hydrophilic surface: 114.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00391462
ASINEX-ZINC04873961